1-ethyl-5-oxo-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 823568
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C1(C(=O)NCC2(c3ccccc3)CCCC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C19H26N2O2/c1-2-21-13-15(12-17(21)22)18(23)20-14-19(10-6-7-11-19)16-8-4-3-5-9-16/h3-5,8-9,15H,2,6-7,10-14H2,1H3,(H,20,23)
• InChIKey: GQOYBOQELLHGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-oxo-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-5-oxo-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-3-carboxamide
• 别名: 1-ethyl-5-oxo-N-[(1-phenylcyclopentyl)methyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.867331
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9777795
• LogD (pH = 7.4): 1.9777796
• Log P: 1.9777796
• 摩尔折射率: 90.3451 cm^3
• 极化性: 35.224945 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.44
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5